N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 551799
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC(Cc1occc1)CO)c2
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-13(2)22-18-9-15(5-6-17(18)21-12)19(24)20-10-14(11-23)8-16-4-3-7-25-16/h3-7,9,14,23H,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: RDPKFRKSJVZQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.713121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.967951
• LogD (pH = 7.4): 0.9680272
• Log P: 0.9680282
• 摩尔折射率: 93.4235 cm^3
• 极化性: 36.85654 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.13
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6